Structure of PDB 8pwy Chain C Binding Site BS01
Receptor Information
>8pwy Chain C (length=306) Species:
1200984
(Streptomyces lividans 1326) [
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EPEPQMVLSPLTSAAIFLVVTIDSGGEDTVRDLLSDVASLERAVGFRAQP
DGRLSCVTGIGSEAWDRLFSGARPAGLHPFRELDGPVHRAVATPGDLLFH
IRASRLDLCFALATEIMGRLRGAVTPQDEVHGFKYFDERDMLGFVDGTEN
PTGAAARRAVLVGAEDPAFAGGSYAVVQKYLHDIDAWEGLSVEAQERVIG
RRKMTDVELSDDVKPADSHVALTSVTGPDGSDLEILRDNMPFGSVGREEF
GTYFIGYARTPEVTETMLERMFLGTASAPHDRILDFSTAVTGSLFFTPAA
DFLEDL
Ligand information
Ligand ID
HEM
InChI
InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKey
KABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385
CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01
C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
Formula
C34 H32 Fe N4 O4
Name
PROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBank
DB18267
ZINC
PDB chain
8pwy Chain C Residue 402 [
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Receptor-Ligand Complex Structure
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PDB
8pwy
Dye-decolourising peroxidase DtpB (56 kGy)
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
D146 V151 G153 T154 E155 Y186 R207 H225 T229 R243 F260 M273 L274 M277 I289 S293
Binding residue
(residue number reindexed from 1)
D140 V145 G147 T148 E149 Y180 R201 H219 T223 R237 F254 M267 L268 M271 I283 S287
Annotation score
4
External links
PDB
RCSB:8pwy
,
PDBe:8pwy
,
PDBj:8pwy
PDBsum
8pwy
PubMed
UniProt
A0A7U9HFU5
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